# ##################################################################################################
#  Disclaimer                                                                                      #
#  This file is a python3 translation of AutoDockTools (v.1.5.7)                                   #
#  Modifications made by Valdes-Tresanco MS (https://github.com/Valdes-Tresanco-MS)                #
#  Tested by Valdes-Tresanco-MS and Valdes-Tresanco ME                                             #
#  There is no guarantee that it works like the original distribution,                             #
#  but feel free to tell us if you get any difference to correct the code.                         #
#                                                                                                  #
#  Please use this cite the original reference.                                                    #
#  If you think my work helps you, just keep this note intact on your program.                     #
#                                                                                                  #
#  Modification date: 4/7/20 5:48                                                                  #
#                                                                                                  #
# ##################################################################################################

templates = {}
## templates['CarboxyGroup']={'O10':{'sybylType':'O.co2','neighbours':['C3'],'alreadyvisited':False},
##                            'O20':{'sybylType':'O.co2','neighbours':['C3'],'alreadyvisited':False},
##                            'C3': {'sybylType':'C.2',  'neighbours':['O10','O20'],'alreadyvisited':False}}
templates['AceticAcid'] = {'O1': {'sybylType': 'O.co2', 'neighbours': ['C'], 'alreadyvisited': False},
                           'O2': {'sybylType': 'O.co2', 'neighbours': ['C'], 'alreadyvisited': False},
                           'C': {'sybylType': 'C.2', 'neighbours': ['O1', 'O2', 'C40'], 'alreadyvisited': False},
                           'C40': {'sybylType': 'C.3', 'neighbours': ['C'], 'alreadyvisited': False}}
templates['IDD594'] = {'O1': {'sybylType': 'O.co2', 'neighbours': ['C'], 'alreadyvisited': False},
                       'O2': {'sybylType': 'O.co2', 'neighbours': ['C'], 'alreadyvisited': False},
                       'C': {'sybylType': 'C.2', 'neighbours': ['O1', 'O2', 'C40'], 'alreadyvisited': False},
                       'C40': {'sybylType': 'C.3', 'neighbours': ['C', 'O50'], 'alreadyvisited': False},
                       'O50': {'sybylType': 'O.3', 'neighbours': ['C40', 'C60'], 'alreadyvisited': False},
                       'C60': {'sybylType': 'C.ar', 'neighbours': ['O50'], 'alreadyvisited': False}}
templates['acetylsalicylicacid'] = {'O1': {'sybylType': 'O.co2', 'neighbours': ['C'], 'alreadyvisited': False},
                                    'O2': {'sybylType': 'O.co2', 'neighbours': ['C'], 'alreadyvisited': False},
                                    'C': {'sybylType': 'C.2', 'neighbours': ['O1', 'O2', 'C40'],
                                          'alreadyvisited': False},
                                    'C20': {'sybylType': 'C.3', 'neighbours': ['C', 'C40', 'C30'],
                                            'alreadyvisited': False},
                                    'C30': {'sybylType': 'C.3', 'neighbours': ['C20', 'C50'], 'alreadyvisited': False},
                                    'C50': {'sybylType': 'C.3', 'neighbours': ['C30', 'C80'], 'alreadyvisited': False},
                                    'C80': {'sybylType': 'C.3', 'neighbours': ['C50', 'C60'], 'alreadyvisited': False},
                                    'C60': {'sybylType': 'C.3', 'neighbours': ['C80', 'C40'], 'alreadyvisited': False},
                                    'C40': {'sybylType': 'C.3', 'neighbours': ['C', 'C60'], 'alreadyvisited': False}}
# templates['CRAP']={'O10':{'sybylType':'O.co2','neighbours':['C30'],'alreadyvisited':False},
#                   'O20':{'sybylType':'O.co2','neighbours':['C30'],'alreadyvisited':False},
#                   'C30':{'sybylType':'C.2'  ,'neighbours':['O10','O20','C40'],'alreadyvisited':False},
#                   'C40':{'sybylType':'C.3'  ,'neighbours':['C30','O50'],'alreadyvisited':False},
#                   'O50':{'sybylType':'O.3',  'neighbours':['C40'],'alreadyvisited':False}}
## templates['PropanoicAcid']={'O10':{'sybylType':'O.co2','neighbours':['C30'],'alreadyvisited':False},
##                             'O20':{'sybylType':'O.co2','neighbours':['C30'],'alreadyvisited':False},
##                             'C30':{'sybylType':'C.2'  ,'neighbours':['O10','O20','C40'],'alreadyvisited':False},
##                             'C40':{'sybylType':'C.3'  ,'neighbours':['C30','C50'],'alreadyvisited':False},
##                             'C50':{'sybylType':'C.3'  ,'neighbours':['C40'],'alreadyvisited':False}}
## templates['piperidine']={'N1':{ 'sybylType':'N.4','neighbours':['C1','C5'],'alreadyvisited':False},
##                          'C1':{ 'sybylType':'C.3','neighbours':['N1','C2'],'alreadyvisited':False},
##                          'C2':{ 'sybylType':'C.3','neighbours':['C1','C3'],'alreadyvisited':False},
##                          'C3':{ 'sybylType':'C.3','neighbours':['C2','C4'],'alreadyvisited':False},
##                          'C4':{ 'sybylType':'C.3','neighbours':['C3','C5'],'alreadyvisited':False},
##                          'C5':{ 'sybylType':'C.3','neighbours':['N1','C4'],'alreadyvisited':False}}
## templates['imidazole']={'N10':{ 'sybylType':'N.pl3','neighbours':['C30','C10'],'alreadyvisited':False},
##                         'C10':{ 'sybylType':'C.2',  'neighbours':['N10','N20'],'alreadyvisited':False},
##                         'N20':{ 'sybylType':'N.2',  'neighbours':['C10','C20'],'alreadyvisited':False},
##                         'C20':{ 'sybylType':'C.2',  'neighbours':['N20','C30'],'alreadyvisited':False},
##                         'C30':{ 'sybylType':'C.2',  'neighbours':['C20','N10'],'alreadyvisited':False}}
## templates['Ethine']={'C10':{ 'sybylType':'C.1','neighbours':['C20'],'alreadyvisited':False},
##                      'C20':{ 'sybylType':'C.1','neighbours':['C10'],'alreadyvisited':False}}
